MMsINC Database Search


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MMsINC code: MMs02139234

Type: Neutral
Formula: C₁₀H₁₀N₂O

SMILES:

Oc1ccccc1-c1n(ncc1)C

InChI:

InChI=1/C10H10N2O/c1-12-9(6-7-11-12)8-4-2-3-5-10(8)13/h2-7,13H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.0582 kcal/mol

Physical Properties
Molecular Weight: 174.203 g/mol	logS: -1.74816	SlogP: 2.1519	Reactive groups: 0

Topological Properties
Globularity: 0.0942792	Sterimol/B1: 2.09335	Sterimol/B2: 2.15814	Sterimol/B3: 3.45903
Sterimol/B4: 6.23898	Sterimol/L: 11.0944

Surface and Volume Properties
Accessible surface: 363.843	Positive charged surface: 244.411	Negative charged surface: 119.432	Volume: 172.25
Hydrophobic surface: 301.148	Hydrophilic surface: 62.695

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.